2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone

C18H14N4O3 — CID 7996631

IUPAC2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2ccccc21
InChIInChI=1S/C18H14N4O3/c23-18(21-9-7-13-3-1-2-4-15(13)21)14-5-6-16(17(11-14)22(24)25)20-10-8-19-12-20/h1-6,8,10-12H,7,9H2
InChIKeyCZPGGQAELGMXQP-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.98
Rot. Bonds3

About 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone

2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone (PubChem CID 7996631) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
PubChem CID7996631
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2ccccc21
InChIInChI=1S/C18H14N4O3/c23-18(21-9-7-13-3-1-2-4-15(13)21)14-5-6-16(17(11-14)22(24)25)20-10-8-19-12-20/h1-6,8,10-12H,7,9H2
InChIKeyCZPGGQAELGMXQP-UHFFFAOYSA-N
XLogP2.98
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-imidazol-1-yl-3-nitrophenyl)-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 55438422
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[4-(3-chlorophenyl)piperazin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 39717748
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
2,3-dihydropyrrolo[3,2-c]pyridin-1-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 99576650
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone (CID 7996631) is 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCc2ccccc21.
What is the InChIKey of 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone?
The InChIKey is CZPGGQAELGMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c23-18(21-9-7-13-3-1-2-4-15(13)21)14-5-6-16(17(11-14)22(24)25)20-10-8-19-12-20/h1-6,8,10-12H,7,9H2.
What are the key properties of 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone?
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone has a molecular weight of 334.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 7996631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).